2-[3-[4-[2-(cyclopropylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile

C19H21N7O2S2 — CID 77105384

IUPAC2-[3-[4-[2-(cyclopropylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(NC4CC4)nc4ccsc34)cn2)C1
InChIInChI=1S/C19H21N7O2S2/c1-2-30(27,28)25-11-19(12-25,6-7-20)26-10-13(9-21-26)16-17-15(5-8-29-17)23-18(24-16)22-14-3-4-14/h5,8-10,14H,2-4,6,11-12H2,1H3,(H,22,23,24)
InChIKeySWUXECBYUWLXPX-UHFFFAOYSA-N
MW443.56 g/mol
LogP2.40
Rot. Bonds7

About 2-[3-[4-[2-(cyclopropylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile

2-[3-[4-[2-(cyclopropylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 77105384) has the molecular formula C19H21N7O2S2 and a molecular weight of 443.56 g/mol. Its IUPAC name is 2-[3-[4-[2-(cyclopropylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[2-(cyclopropylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
PubChem CID77105384
Molecular FormulaC19H21N7O2S2
Molecular Weight443.56 g/mol
Exact Mass443.12
IUPAC Name2-[3-[4-[2-(cyclopropylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(NC4CC4)nc4ccsc34)cn2)C1
InChIInChI=1S/C19H21N7O2S2/c1-2-30(27,28)25-11-19(12-25,6-7-20)26-10-13(9-21-26)16-17-15(5-8-29-17)23-18(24-16)22-14-3-4-14/h5,8-10,14H,2-4,6,11-12H2,1H3,(H,22,23,24)
InChIKeySWUXECBYUWLXPX-UHFFFAOYSA-N
XLogP2.40
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(cyclopropylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[2-(cyclopropylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile (CID 77105384) is 2-[3-[4-[2-(cyclopropylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[2-(cyclopropylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[2-(cyclopropylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(NC4CC4)nc4ccsc34)cn2)C1.
What is the InChIKey of 2-[3-[4-[2-(cyclopropylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
The InChIKey is SWUXECBYUWLXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2S2/c1-2-30(27,28)25-11-19(12-25,6-7-20)26-10-13(9-21-26)16-17-15(5-8-29-17)23-18(24-16)22-14-3-4-14/h5,8-10,14H,2-4,6,11-12H2,1H3,(H,22,23,24).
What are the key properties of 2-[3-[4-[2-(cyclopropylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?
2-[3-[4-[2-(cyclopropylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 443.56 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(cyclopropylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 77105384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).